16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

C33H39N3O7 — CID 86765194

IUPAC16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN1CCCCC1)C(=O)c1cc2c(cc1-3)OCO2
InChIInChI=1S/C33H39N3O7/c1-39-26-20-25-22(17-27(26)41-14-6-10-34-7-3-2-4-8-34)30-31(23-18-28-29(43-21-42-28)19-24(23)32(30)37)36(33(25)38)11-5-9-35-12-15-40-16-13-35/h17-20H,2-16,21H2,1H3
InChIKeyQAKYHAKXEMRNAJ-UHFFFAOYSA-N
MW589.69 g/mol
LogP3.93
Rot. Bonds10

About 16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (PubChem CID 86765194) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is 16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

Molecular Properties

Compound Name16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
PubChem CID86765194
Molecular FormulaC33H39N3O7
Molecular Weight589.69 g/mol
Exact Mass589.28
IUPAC Name16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN1CCCCC1)C(=O)c1cc2c(cc1-3)OCO2
InChIInChI=1S/C33H39N3O7/c1-39-26-20-25-22(17-27(26)41-14-6-10-34-7-3-2-4-8-34)30-31(23-18-28-29(43-21-42-28)19-24(23)32(30)37)36(33(25)38)11-5-9-35-12-15-40-16-13-35/h17-20H,2-16,21H2,1H3
InChIKeyQAKYHAKXEMRNAJ-UHFFFAOYSA-N
XLogP3.93
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The IUPAC name of 16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (CID 86765194) is 16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.
What is the SMILES notation for 16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The canonical SMILES for 16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN1CCCCC1)C(=O)c1cc2c(cc1-3)OCO2.
What is the InChIKey of 16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The InChIKey is QAKYHAKXEMRNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O7/c1-39-26-20-25-22(17-27(26)41-14-6-10-34-7-3-2-4-8-34)30-31(23-18-28-29(43-21-42-28)19-24(23)32(30)37)36(33(25)38)11-5-9-35-12-15-40-16-13-35/h17-20H,2-16,21H2,1H3.
What are the key properties of 16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione has a molecular weight of 589.69 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is sourced from PubChem (CID 86765194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).